From: Axel Kohlmeyer (
Date: Wed Sep 29 2010 - 12:03:13 CDT

On Wed, Sep 29, 2010 at 11:59 AM, Agarwal, Silvi
<> wrote:
>  Hello all,
>  I need to use IR spectra to analyse my trajectories in .dcd format and I
> have .psf file too. I read the plugin description but was not able to
> understand it clearly. I am wondering can I generate spectra with my files,
> if yes then please explain me how to do it?

hello silvi,

you have to explain a bit more about what you don't understand.
the IRspecGUI plugin computes the absolute of the fourier transform
of the dipole auto-correlation of the total dipole moment in the
provided atom selection. that will give you spectral densities.
there is not much else to explain unless you have a specific
question about any of the parameters or can provide some
more details about what you want to compute.

> Thanks in advance..
> Silvi

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.